element(s): ['B', 'C'] AFLOW prototype label: AB5_oI12_44_a_b2c Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.7219', '0.32428547', '0.48363745', '0.47554632', '0.17512193', '0.17237041', '0.71647805', '0.66848574', '0.45813783'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.47554632] [0. 0.5 0.17512193] [0.17237041 0. 0.71647805] [0.66848574 0. 0.45813783]] spacegroup = 44 cell = [[7.7219, 0, 0], [0, 2.5041, 0], [0, 0, 3.7346]] ========================================= Step Time Energy fmax BFGS: 0 12:51:34 -73.037948 2.127198 BFGS: 1 12:51:34 -73.192274 0.797603 BFGS: 2 12:51:34 -73.243808 0.821157 BFGS: 3 12:51:35 -73.270658 0.772622 BFGS: 4 12:51:35 -73.297010 0.656730 BFGS: 5 12:51:35 -73.323317 0.510530 BFGS: 6 12:51:35 -73.347424 0.375646 BFGS: 7 12:51:35 -73.368844 0.312885 BFGS: 8 12:51:35 -73.384831 0.192898 BFGS: 9 12:51:35 -73.391488 0.230061 BFGS: 10 12:51:35 -73.392757 0.223568 BFGS: 11 12:51:35 -73.396002 0.189395 BFGS: 12 12:51:35 -73.399512 0.167371 BFGS: 13 12:51:35 -73.405888 0.199499 BFGS: 14 12:51:35 -73.410836 0.136080 BFGS: 15 12:51:35 -73.412760 0.096225 BFGS: 16 12:51:35 -73.413148 0.088434 BFGS: 17 12:51:35 -73.413372 0.079444 BFGS: 18 12:51:35 -73.413851 0.060861 BFGS: 19 12:51:35 -73.414588 0.061787 BFGS: 20 12:51:35 -73.415438 0.057198 BFGS: 21 12:51:36 -73.415961 0.031661 BFGS: 22 12:51:36 -73.416131 0.020766 BFGS: 23 12:51:36 -73.416166 0.009039 BFGS: 24 12:51:36 -73.416174 0.002211 BFGS: 25 12:51:36 -73.416175 0.000495 BFGS: 26 12:51:36 -73.416175 0.000054 BFGS: 27 12:51:36 -73.416175 0.000013 BFGS: 28 12:51:36 -73.416175 0.000003 BFGS: 29 12:51:36 -73.416175 0.000001 BFGS: 30 12:51:36 -73.416175 0.000000 BFGS: 31 12:51:36 -73.416175 0.000000 BFGS: 32 12:51:36 -73.416175 0.000000 Minimization converged after 32 steps. Maximum force component: 3.8628114318317586e-09 eV/Angstrom Maximum stress component: 2.517337526163045e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 4.62290288e-01] [5.00000000e-01 5.00000000e-01 9.62290288e-01] [0.00000000e+00 5.00000000e-01 1.91888671e-01] [5.00000000e-01 0.00000000e+00 6.91888671e-01] [1.71911011e-01 6.67644129e-36 7.15470177e-01] [8.28088989e-01 0.00000000e+00 7.15470177e-01] [6.71911011e-01 5.00000000e-01 2.15470177e-01] [3.28088989e-01 5.00000000e-01 2.15470177e-01] [6.67628112e-01 7.75864387e-37 4.57390349e-01] [3.32371888e-01 2.35263887e-38 4.57390349e-01] [1.67628112e-01 5.00000000e-01 9.57390349e-01] [8.32371888e-01 5.00000000e-01 9.57390349e-01]] cellpar = Cell([7.818901122101638, 2.5945080901058324, 3.699627080519136]) forces = [[ 0.00000000e+00 0.00000000e+00 3.72607756e-09] [ 0.00000000e+00 0.00000000e+00 3.72607756e-09] [ 0.00000000e+00 0.00000000e+00 -1.44302159e-09] [ 0.00000000e+00 0.00000000e+00 -1.44302159e-09] [-3.86281143e-09 0.00000000e+00 -1.58245123e-09] [ 3.86281143e-09 0.00000000e+00 -1.58245123e-09] [-3.86281143e-09 1.27919125e-31 -1.58245123e-09] [ 3.86281143e-09 -1.27919125e-31 -1.58245123e-09] [-9.78670306e-10 3.83757375e-31 4.40923588e-10] [ 9.78670306e-10 -5.11676500e-31 4.40923588e-10] [-9.78670306e-10 -5.11676500e-31 4.40923588e-10] [ 9.78670306e-10 -2.55838250e-31 4.40923588e-10]] stress = [ 1.99768699e-10 -1.34575924e-10 -2.51733753e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.118014566928683 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0